[2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea

C24H20F3N5OS — CID 151878219

About [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea

[2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea (PubChem CID 151878219) has the molecular formula C24H20F3N5OS and a molecular weight of 483.52 g/mol. Its IUPAC name is [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea.

Molecular Properties

• Compound Name: [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea
• PubChem CID: 151878219
• Molecular Formula: C24H20F3N5OS
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.13
• IUPAC Name: [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea
• SMILES: CCc1cc(-c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)ccc1NC(N)=S
• InChI: InChI=1S/C24H20F3N5OS/c1-2-15-13-18(7-12-21(15)30-23(28)34)16-3-5-17(6-4-16)22-29-14-32(31-22)19-8-10-20(11-9-19)33-24(25,26)27/h3-14H,2H2,1H3,(H3,28,30,34)
• InChIKey: SODMDNPJNFAIHV-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 77.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea?

The IUPAC name of [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea (CID 151878219) is [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea.

What is the SMILES notation for [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea?

The canonical SMILES for [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea is CCc1cc(-c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)ccc1NC(N)=S.

What is the InChIKey of [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea?

The InChIKey is SODMDNPJNFAIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5OS/c1-2-15-13-18(7-12-21(15)30-23(28)34)16-3-5-17(6-4-16)22-29-14-32(31-22)19-8-10-20(11-9-19)33-24(25,26)27/h3-14H,2H2,1H3,(H3,28,30,34).

What are the key properties of [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea?

[2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea has a molecular weight of 483.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea is sourced from PubChem (CID 151878219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).